Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: K Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 bcc [5.099393233656884] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:30:26 -232.084050 0.264449 MDMin: 1 15:30:31 -232.094823 0.251115 MDMin: 2 15:30:37 -232.123725 0.213294 MDMin: 3 15:30:40 -232.162257 0.158639 MDMin: 4 15:30:42 -232.201165 0.115834 MDMin: 5 15:30:45 -232.234722 0.092355 MDMin: 6 15:30:51 -232.261407 0.067319 MDMin: 7 15:30:56 -232.281066 0.044656 MDMin: 8 15:31:00 -232.293790 0.025607 MDMin: 9 15:31:06 -232.300074 0.013781 MDMin: 10 15:31:09 -232.301171 0.038949 MDMin: 11 15:31:14 -232.301233 0.036333 MDMin: 12 15:31:19 -232.301391 0.028784 MDMin: 13 15:31:23 -232.301566 0.019114 MDMin: 14 15:31:27 -232.301653 0.006142 MDMin: 15 15:31:29 -232.301675 0.003129 MDMin: 16 15:31:32 -232.301682 0.002614 MDMin: 17 15:31:37 -232.301689 0.002146 MDMin: 18 15:31:42 -232.301695 0.001798 MDMin: 19 15:31:48 -232.301702 0.001541 MDMin: 20 15:31:52 -232.301708 0.001273 MDMin: 21 15:31:58 -232.301714 0.001015 MDMin: 22 15:32:02 -232.301718 0.001095 MDMin: 23 15:32:06 -232.301719 0.000868 Optimization terminated successfully. Current function value: 232.300815 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8452076879453614 Migration Energy: 0.3499868263595829 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:32:32 -402.753162 0.265402 MDMin: 1 15:32:36 -402.763989 0.251996 MDMin: 2 15:32:40 -402.793034 0.213991 MDMin: 3 15:32:43 -402.831726 0.159039 MDMin: 4 15:32:47 -402.870694 0.115488 MDMin: 5 15:32:51 -402.904224 0.091961 MDMin: 6 15:32:56 -402.930803 0.066909 MDMin: 7 15:33:00 -402.950321 0.044268 MDMin: 8 15:33:04 -402.962922 0.025284 MDMin: 9 15:33:08 -402.969247 0.013078 MDMin: 10 15:33:12 -402.970662 0.035232 MDMin: 11 15:33:16 -402.970718 0.032910 MDMin: 12 15:33:20 -402.970859 0.026218 MDMin: 13 15:33:25 -402.971019 0.018010 MDMin: 14 15:33:27 -402.971115 0.005881 MDMin: 15 15:33:29 -402.971163 0.003273 MDMin: 16 15:33:32 -402.971192 0.002776 MDMin: 17 15:33:37 -402.971216 0.002424 MDMin: 18 15:33:40 -402.971236 0.002066 MDMin: 19 15:33:44 -402.971253 0.001761 MDMin: 20 15:33:48 -402.971264 0.001538 MDMin: 21 15:33:52 -402.971272 0.001389 MDMin: 22 15:33:55 -402.971278 0.001258 MDMin: 23 15:33:59 -402.971283 0.001131 MDMin: 24 15:34:02 -402.971288 0.001001 MDMin: 25 15:34:05 -402.971292 0.000918 Optimization terminated successfully. Current function value: 402.970387 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8447371205316472 Migration Energy: 0.3486508510932822 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:34:20 -640.937888 0.265451 MDMin: 1 15:34:23 -640.948724 0.252040 MDMin: 2 15:34:27 -640.977792 0.214020 MDMin: 3 15:34:30 -641.016518 0.159050 MDMin: 4 15:34:34 -641.055528 0.115611 MDMin: 5 15:34:37 -641.089104 0.092082 MDMin: 6 15:34:39 -641.115729 0.067024 MDMin: 7 15:34:42 -641.135291 0.044379 MDMin: 8 15:34:45 -641.147932 0.025394 MDMin: 9 15:34:49 -641.154310 0.013034 MDMin: 10 15:34:53 -641.155861 0.034431 MDMin: 11 15:34:56 -641.155915 0.032158 MDMin: 12 15:34:59 -641.156053 0.025614 MDMin: 13 15:35:01 -641.156213 0.017752 MDMin: 14 15:35:03 -641.156317 0.005930 MDMin: 15 15:35:05 -641.156381 0.003502 MDMin: 16 15:35:07 -641.156429 0.002886 MDMin: 17 15:35:08 -641.156471 0.002513 MDMin: 18 15:35:10 -641.156506 0.002131 MDMin: 19 15:35:12 -641.156532 0.001855 MDMin: 20 15:35:13 -641.156548 0.001674 MDMin: 21 15:35:15 -641.156560 0.001547 MDMin: 22 15:35:16 -641.156571 0.001416 MDMin: 23 15:35:18 -641.156581 0.001300 MDMin: 24 15:35:19 -641.156591 0.001134 MDMin: 25 15:35:21 -641.156601 0.001073 MDMin: 26 15:35:24 -641.156610 0.000893 Optimization terminated successfully. Current function value: 641.155702 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8445571139470758 Migration Energy: 0.3481999166510832 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.3499868263595829, 0.8452076879453614] [6, 0.3486508510932822, 0.8447371205316472] [7, 0.3481999166510832, 0.8445571139470758] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.3499868263595829, 0.3486508510932822] Fitting Results: (array([0.34681572, 0.39638827]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.3486508510932822, 0.3481999166510832] Fitting Results: (array([0.34743297, 0.26306166]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.3499868263595829, 0.3486508510932822, 0.3481999166510832] Fitting Results: (array([0.34709243, 0.35768835]), array([1.47778203e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8452076879453614, 0.8447371205316472] Fitting Results: (array([0.84409074, 0.1396189 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8447371205316472, 0.8445571139470758] Fitting Results: (array([0.84425096, 0.10501046]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8452076879453614, 0.8447371205316472, 0.8445571139470758] Fitting Results: (array([0.84416256, 0.12957332]), array([9.95728595e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.347432973032855, 0.0003405398685092931] Vacancy Formation Energy: [0.8442509610158362, 8.83961321875848e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.347432973032855 "source-unit" "eV" "source-std-uncert-value" 0.0003405398685092931 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-c" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.8442509610158362 "source-unit" "eV" "source-std-uncert-value" 8.83961321875848e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-c" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.8754699547041873 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "K" ] } } ]